On art and science in curve-fitting vibrational spectra

Some crucial issues and the industrial applications of curve-fitting vibrational spectra are described. Curve fitting is finding the best fit to an overlapping band profile starting from a prescribed set of individual bands. Fitting with two functions rather than one is the best pragmatic solution as long as one keeps the ratio between these bands and the line-widths constant when fitting a series of related spectra. It can be concluded that one should never use deconvolution as a pre-processing step to modeling, the initial guess of a peak position must be close, whereas for band width this may be less accurate and one should use a width that is too narrow, rather than too wide, to start fitting procedure.